| Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg The Journal of chemical physics 141 (12), 2014 | 135 | 2014 |
| Viewing the valence electronic structure of ferric and ferrous hexacyanide in solution from the Fe and cyanide perspectives K Kunnus, W Zhang, MG Delcey, RV Pinjari, PS Miedema, S Schreck, ... The Journal of Physical Chemistry B 120 (29), 7182-7194, 2016 | 88 | 2016 |
| Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method M Guo, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg Physical Chemistry Chemical Physics 18 (4), 3250-3259, 2016 | 87 | 2016 |
| Electronic Structure, Molecular Electrostatic Potential, and NMR Chemical Shifts in Cucurbit[n]urils (n = 5−8), Ferrocene, and Their Complexes RV Pinjari, SP Gejji The Journal of Physical Chemistry A 112 (49), 12679-12686, 2008 | 70 | 2008 |
| Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg Journal of computational chemistry 37 (5), 477-486, 2016 | 69 | 2016 |
| Molecular electrostatic potentials and hydrogen bonding in α-, β-, and γ-cyclodextrins RV Pinjari, KA Joshi, SP Gejji The Journal of Physical Chemistry A 110 (48), 13073-13080, 2006 | 68 | 2006 |
| Synthesis, computational study and glycosidase inhibitory activity of polyhydroxylated conidine alkaloids—a bicyclic iminosugar SP Sanap, S Ghosh, AM Jabgunde, RV Pinjari, SP Gejji, S Singh, ... Organic & Biomolecular Chemistry 8 (14), 3307-3315, 2010 | 59 | 2010 |
| Density Functional Investigations on the Charge Distribution, Vibrational Spectra, and NMR Chemical Shifts in Cucurbit[n]uril (n = 5−12) Hosts VV Gobre, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (12), 4464-4470, 2010 | 49 | 2010 |
| Theoretical studies on hydrogen bonding, NMR chemical shifts and electron density topography in α, β and γ-cyclodextrin conformers RV Pinjari, KA Joshi, SP Gejji The Journal of Physical Chemistry A 111 (51), 13583-13589, 2007 | 49 | 2007 |
| Cavity diameter and height of cyclodextrins and cucurbit[n]urils from the molecular electrostatic potential topography RV Pinjari, JK Khedkar, SP Gejji Journal of Inclusion Phenomena and Macrocyclic Chemistry 66, 371-380, 2010 | 38 | 2010 |
| Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering M Guo, E Källman, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg J. Phys. Chem. A, 120 (29), 5848, 2016 | 36 | 2016 |
| Electronic structure and normal vibrations in (+)-catechin and (−)-epicatechin encapsulated β-cyclodextrin JK Khedkar, VV Gobre, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (29), 7725-7732, 2010 | 32 | 2010 |
| Inverted Cucurbit[n]urils: Density Functional Investigations on the Electronic Structure, Electrostatic Potential, and NMR Chemical Shifts RV Pinjari, SP Gejji The Journal of Physical Chemistry A 113 (7), 1368-1376, 2009 | 31 | 2009 |
| Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge X-ray absorption spectra M Guo, E Kallman, RV Pinjari, RC Couto, L Kragh Sørensen, R Lindh, ... Journal of Chemical Theory and Computation 15 (1), 477-489, 2018 | 25 | 2018 |
| Electronic Structure, Molecular Electrostatic Potentials, Vibrational Spectra in Substituted Calix[n]arenes (n = 4, 5) from Density Functional Theory JK Khedkar, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 115 (38), 10624-10637, 2011 | 23 | 2011 |
| On the Binding of SF6 to Cucurbit[6]uril Host: Density Functional Investigations RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (6), 2338-2343, 2010 | 22 | 2010 |
| Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n = 6,7) and their inverted diastereomers: density functional … IA Raja, VV Gobre, RV Pinjari, SP Gejji Journal of molecular modeling 20, 1-17, 2014 | 20 | 2014 |
| Electronic Structure and 1H NMR Chemical Shifts in Host-Guest Complexes of Cucurbit[6]uril and sym-Tetramethyl Cucurbit[6]uril with Imidazole Derivatives PH Dixit, RV Pinjari, SP Gejji The Journal of Physical Chemistry A 114 (40), 10906-10916, 2010 | 17 | 2010 |
| Crystal structure, NMR and theoretical investigations on 2-(o-hydroxy-anilino)-1, 4-napthoquinone N Feizi, RV Pinjari, SP Gejji, FB Sayyed, R Gonnade, SY Rane Journal of Molecular Structure 966 (1-3), 144-151, 2010 | 17 | 2010 |
| Synthesis, optical, electrochemical and theoretical studies of 2, 3-Di (pyridin-2-yl) quinoxaline amine derivatives as blue-orange emitters for organic electronics SS Mahadik, DR Garud, RV Pinjari, RM Kamble Journal of Molecular Structure 1248, 131541, 2022 | 15 | 2022 |
Shridhar GejjiProfessor of Chemistry, Savitribai Phule Pune UniversityZweryfikowany adres z chem.unipune.ac.in
